ethyl (E)-2-[(2-formyl-3-methylindol-1-yl)methyl]-3-phenylprop-2-enoate

C22H21NO3 — CID 71653855

IUPACethyl (E)-2-[(2-formyl-3-methylindol-1-yl)methyl]-3-phenylprop-2-enoate
SMILESCCOC(=O)/C(=C/c1ccccc1)Cn1c(C=O)c(C)c2ccccc21
InChIInChI=1S/C22H21NO3/c1-3-26-22(25)18(13-17-9-5-4-6-10-17)14-23-20-12-8-7-11-19(20)16(2)21(23)15-24/h4-13,15H,3,14H2,1-2H3/b18-13+
InChIKeyKYLMVDZUJYOBHU-QGOAFFKASA-N
MW347.41 g/mol
LogP4.41
Rot. Bonds6

About ethyl (E)-2-[(2-formyl-3-methylindol-1-yl)methyl]-3-phenylprop-2-enoate

ethyl (E)-2-[(2-formyl-3-methylindol-1-yl)methyl]-3-phenylprop-2-enoate (PubChem CID 71653855) has the molecular formula C22H21NO3 and a molecular weight of 347.41 g/mol. Its IUPAC name is ethyl (E)-2-[(2-formyl-3-methylindol-1-yl)methyl]-3-phenylprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-[(2-formyl-3-methylindol-1-yl)methyl]-3-phenylprop-2-enoate
PubChem CID71653855
Molecular FormulaC22H21NO3
Molecular Weight347.41 g/mol
Exact Mass347.15
IUPAC Nameethyl (E)-2-[(2-formyl-3-methylindol-1-yl)methyl]-3-phenylprop-2-enoate
SMILESCCOC(=O)/C(=C/c1ccccc1)Cn1c(C=O)c(C)c2ccccc21
InChIInChI=1S/C22H21NO3/c1-3-26-22(25)18(13-17-9-5-4-6-10-17)14-23-20-12-8-7-11-19(20)16(2)21(23)15-24/h4-13,15H,3,14H2,1-2H3/b18-13+
InChIKeyKYLMVDZUJYOBHU-QGOAFFKASA-N
XLogP4.41
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (E)-2-[(2-formyl-3-methylindol-1-yl)methyl]-3-phenylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-[(2-formyl-3-methylindol-1-yl)methyl]-3-phenylprop-2-enoate?
The IUPAC name of ethyl (E)-2-[(2-formyl-3-methylindol-1-yl)methyl]-3-phenylprop-2-enoate (CID 71653855) is ethyl (E)-2-[(2-formyl-3-methylindol-1-yl)methyl]-3-phenylprop-2-enoate.
What is the SMILES notation for ethyl (E)-2-[(2-formyl-3-methylindol-1-yl)methyl]-3-phenylprop-2-enoate?
The canonical SMILES for ethyl (E)-2-[(2-formyl-3-methylindol-1-yl)methyl]-3-phenylprop-2-enoate is CCOC(=O)/C(=C/c1ccccc1)Cn1c(C=O)c(C)c2ccccc21.
What is the InChIKey of ethyl (E)-2-[(2-formyl-3-methylindol-1-yl)methyl]-3-phenylprop-2-enoate?
The InChIKey is KYLMVDZUJYOBHU-QGOAFFKASA-N. The full InChI is InChI=1S/C22H21NO3/c1-3-26-22(25)18(13-17-9-5-4-6-10-17)14-23-20-12-8-7-11-19(20)16(2)21(23)15-24/h4-13,15H,3,14H2,1-2H3/b18-13+.
What are the key properties of ethyl (E)-2-[(2-formyl-3-methylindol-1-yl)methyl]-3-phenylprop-2-enoate?
ethyl (E)-2-[(2-formyl-3-methylindol-1-yl)methyl]-3-phenylprop-2-enoate has a molecular weight of 347.41 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-[(2-formyl-3-methylindol-1-yl)methyl]-3-phenylprop-2-enoate is sourced from PubChem (CID 71653855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).